source/unres/src-HCD-5D/CMakeLists.txt

   1 #
   2 # CMake project file for UNRES with MD for single chains
   3 #
   4
   5 enable_language (Fortran)
   6
   7 #================================
   8 # Set source file lists
   9 #================================
  10 set(UNRES_MDM_SRC0
  11          add.f
  12          arcos.f
  13          banach.f
  14          bank.F
  15          blas.f
  16          bond_move.f
  17          cartprint.f
  18          chainbuild.F
  19          check_bond.f
  20          checkder_p.F
  21          check_sc_distr.f
  22          compare_s1.F
  23          contact.f
  24          convert.f
  25          cored.f
  26          csa.f
  27          dihed_cons.F
  28          diff12.f
  29          distfit.f
  30          djacob.f
  31          econstr_local.F
  32          eigen.f
  33          elecont.f
  34          energy_split-sep.F
  35          entmcm.F
  36          fitsq.f
  37          gauss.f
  38          gen_rand_conf.F
  39          geomout.F
  40          gnmr1.f
  41          indexx.f
  42          initialize_p.F
  43          intcartderiv.F
  44          intcor.f
  45          int_to_cart.f
  46          kinetic_lesyng.F
  47          lagrangian_lesyng.F
  48          local_move.f
  49          map.F
  50          matmult.f
  51          mc.F
  52          mcm.F
  53          MD_A-MTS.F
  54          minimize_p.F
  55          minim_jlee.F
  56          minim_mcmf.F
  57          misc.f
  58          moments.F
  59          MP.F
  60          MREMD.F
  61          muca_md.F
  62          newconf.f
  63          parmread.F
  64          permut.F
  65          pinorm.f
  66          printmat.f
  67          prng_32.F
  68          q_measure.F
  69          ran.f
  70          randgens.f
  71          rattle.F
  72          readpdb-mult.F
  73          readrtns_CSA.F
  74          refsys.f
  75          regularize.F
  76          rescode.f
  77          rmdd.f
  78          rmsd.F
  79          sc_move.F
  80          shift.F
  81          sort.f
  82          stochfric.F
  83          sumsld.f
  84          surfatom.f
  85          thread.F
  86          timing.F
  87          together.F
  88          unres.F
  89          ssMD.F
  90          mygauss.f
  91          econstr_qlike.F
  92          econstrq-PMF.F
  93          rmscalc.F
  94          chain_symmetry.F
  95          seq2chains.f
  96          iperm.f
  97          PMFprocess.F
  98          cart2intgrad.F
  99          inform.f iounit.f keys.f linmin.f math.f
 100          minima.f scales.f output.f lbfgs.F
 101          search.f optsave_dum.f
 102          fdisy.f fdiag.f machpd.f kinetic_CASC.F
 103          contact_cp.F
 104          make_xx_list.F
 105          int_from_cart.F
 106          gen_rand_conf_mchain.F
 107          orig_frame_chain.F
 108 )
 109
 110 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
 111
 112 set(UNRES_MDM_PP_SRC
 113         bank.F
 114         chainbuild.F
 115         checkder_p.F
 116         compare_s1.F
 117         cored.f
 118         csa.f
 119         dihed_cons.F
 120         diff12.f
 121         econstr_local.F
 122         energy_p_new.F
 123         energy_p_new_barrier.F
 124         energy_p_new-sep_barrier.F
 125         energy_split-sep.F
 126         entmcm.F
 127         gen_rand_conf.F
 128         geomout.F
 129         gradient_p.F
 130         intcor.f
 131         initialize_p.F
 132         intcartderiv.F
 133         lagrangian_lesyng.F
 134         matmult.f
 135         mc.F
 136         mcm.F
 137         MD_A-MTS.F
 138         minimize_p.F
 139         minim_jlee.F
 140         minim_mcmf.F
 141         MP.F
 142         MREMD.F
 143         newconf.f
 144         parmread.F
 145         permut.F
 146         prng_32.F
 147         q_measure1.F
 148         q_measure3.F
 149         q_measure.F
 150         ran.f
 151         rattle.F
 152         readpdb-mult.F
 153         readrtns_CSA.F
 154         regularize.F
 155         rmdd.f
 156         rmsd.F
 157         sc_move.F
 158         shift.F
 159         stochfric.F
 160         sumsld.f
 161         thread.F
 162         timing.F
 163         together.F
 164         unres.F
 165         ssMD.F
 166         econstr_qlike.F
 167         econstrq-PMF.F
 168         rmscalc.F
 169         chain_symmetry.F
 170         PMFprocess.F
 171         cart2intgrad.F
 172         lbfgs.F
 173         kinetic_CASC.F
 174         kinetic_lesyng.F
 175         map.F
 176         moments.F
 177         muca_md.F
 178         contact_cp.F
 179         make_xx_list.F
 180         int_from_cart.F
 181         gen_rand_conf_mchain.F
 182         orig_frame_chain.F
 183 )
 184
 185 if(UNRES_DFA)
 186  set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
 187  set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
 188 endif(UNRES_DFA)
 189
 190
 191 #================================================
 192 # Set compiler flags for different sourcefiles
 193 #================================================
 194 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 195   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 196 #  set(FFLAGS1 "-w -g -d2 -CA -CB" )
 197 #  set(FFLAGS2 "-w -g -00 ")
 198   set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
 199 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 200   set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
 201 #  set(FFLAGS1 "-std=legacy -g -I. " )
 202 #  set(FFLAGS2 "-std=legacy -I. ")
 203   set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
 204 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 205   set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
 206   set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
 207 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
 208   set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
 209   set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
 210 else ()
 211   set(FFLAGS0 "-I. -mcmodel=medium" )
 212   set(FFLAGS3 "-I. -mcmodel=medium" )
 213 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 214
 215
 216 # Add MPI compiler flags
 217 if(UNRES_WITH_MPI)
 218  if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
 219   set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
 220 #  set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
 221 #  set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
 222   set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
 223  endif ()
 224 endif(UNRES_WITH_MPI)
 225
 226 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
 227 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
 228 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
 229 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
 230
 231 #=========================================
 232 # Settings for GAB force field
 233 #=========================================
 234 if(UNRES_MD_FF STREQUAL "GAB" )
 235   # set preprocesor flags
 236   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
 237
 238 #=========================================
 239 #  Settings for E0LL2Y force field
 240 #=========================================
 241 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
 242   # set preprocesor flags
 243   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
 244 elseif(UNRES_MD_FF STREQUAL "4P")
 245   set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
 246 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
 247   set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
 248 endif(UNRES_MD_FF STREQUAL "GAB")
 249
 250 if(UNRES_DFA)
 251  set(CPPFLAGS "${CPPFLAGS} -DDFA")
 252 endif(UNRES_DFA)
 253
 254 if(UNRES_5D)
 255  if (UNRES_SUMSLD)
 256   set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG " )
 257  else()
 258   set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
 259  endif()
 260 endif()
 261
 262 #=========================================
 263 # System specific flags
 264 #=========================================
 265 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 266   set(CPPFLAGS "${CPPFLAGS} -DLINUX")
 267 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
 268
 269
 270 #=========================================
 271 # Compiler specific flags
 272 #=========================================
 273
 274 if (Fortran_COMPILER_NAME STREQUAL "ifort")
 275   # Add ifort preprocessor flags
 276   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 277 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
 278   # Add new gfortran flags
 279   set(CPPFLAGS "${CPPFLAGS} -DG77")
 280 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
 281   # Add old gfortran flags
 282   set(CPPFLAGS "${CPPFLAGS} -DG77")
 283 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
 284   set(CPPFLAGS "${CPPFLAGS} -DPGI")
 285   FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 286   list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
 287 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
 288
 289
 290 #=========================================
 291 # Add MPI preprocessor flags
 292 #=========================================
 293 if (UNRES_WITH_MPI)
 294   set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
 295 endif(UNRES_WITH_MPI)
 296
 297
 298 #=========================================
 299 # add 64-bit specific preprocessor flags
 300 #=========================================
 301 if (architektura STREQUAL "64")
 302   set(CPPFLAGS "${CPPFLAGS} -DAMD64")
 303 endif (architektura STREQUAL "64")
 304
 305
 306
 307 # Apply preprocesor flags to *.F files
 308 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
 309
 310 # Apply preprocesor flags to proc_proc.c
 311 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
 312
 313
 314 #========================================
 315 #  Setting binary name
 316 #========================================
 317
 318 set(DFA "")
 319 set(HCD-5D "")
 320 if(UNRES_DFA)
 321  set(DFA "_DFA")
 322 endif()
 323 if(UNRES_5D)
 324  if (UNRES_SUMSLD)
 325   set(HCD-5D "_HCD-5D-SUMSLD")
 326  else()
 327   set(HCD-5D "_HCD-5D")
 328  endif()
 329 endif()
 330
 331 if(UNRES_WITH_MPI)
 332   # binary with mpi
 333   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 334 else(UNRES_WITH_MPI)
 335   # binary without mpi
 336   set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
 337 endif(UNRES_WITH_MPI)
 338
 339 #=========================================
 340 # cinfo.f workaround for cmake
 341 #=========================================
 342 # get the current date
 343 TODAY(DATE)
 344 # generate cinfo.f
 345 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
 346 FILE(WRITE ${CINFO}
 347 "C CMake generated file
 348        subroutine cinfo
 349        include 'COMMON.IOUNITS'
 350        write(iout,*)'++++ Compile info ++++'
 351        write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
 352 ")
 353
 354 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
 355 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
 356 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
 357 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
 358 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
 359 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
 360 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
 361
 362 FILE(APPEND ${CINFO}
 363 "       write(iout,*)'++++ End of compile info ++++'
 364        return
 365        end ")
 366
 367
 368 # add include path
 369 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
 370
 371 #=========================================
 372 # Set full unres MD-M sources
 373 #=========================================
 374 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
 375
 376 #=========================================
 377 # Build the binary
 378 #=========================================
 379 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
 380 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
 381 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
 382 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
 383
 384 #=========================================
 385 # Link libraries
 386 #=========================================
 387 # link MPI library (libmpich.a)
 388 if(UNRES_WITH_MPI)
 389   target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
 390 endif(UNRES_WITH_MPI)
 391 # link libxdrf.a
 392 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
 393 target_link_libraries( UNRES_BIN-MD-M xdrf )
 394 #
 395 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
 396
 397 #=========================================
 398 # Install Path
 399 #=========================================
 400 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
 401
 402 #=========================================
 403 # TESTS
 404 #=========================================
 405
 406 #=========================================
 407 # Generate data test files
 408 #=========================================
 409 #  test_single_ala.sh
 410 #=========================================
 411
 412 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 413 "#!/bin/sh
 414 export POT=GB
 415 export PREFIX=ala10
 416 #-----------------------------------------------------------------------------
 417 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 418 #-----------------------------------------------------------------------------
 419 DD=${CMAKE_SOURCE_DIR}/PARAM
 420 export BONDPAR=$DD/bond.parm
 421 export THETPAR=$DD/thetaml.5parm
 422 export ROTPAR=$DD/scgauss.parm
 423 export TORPAR=$DD/torsion_631Gdp.parm
 424 export TORDPAR=$DD/torsion_double_631Gdp.parm
 425 export ELEPAR=$DD/electr_631Gdp.parm
 426 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
 427 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 428 export SCPPAR=$DD/scp.parm
 429 export SCCORPAR=$DD/sccor_pdb_shelly.dat
 430 export PATTERN=$DD/patterns.cart
 431 #-----------------------------------------------------------------------------
 432 $UNRES_BIN
 433 ")
 434
 435 #
 436 # File permissions workaround
 437 #
 438 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
 439         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 440         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 441 )
 442
 443
 444
 445 #=========================================
 446 #  ala10.inp
 447 #=========================================
 448
 449 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
 450 "ala10 unblocked
 451 SEED=-1111333 MD ONE_LETTER rescale_mode=2
 452 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0          &
 453 reset_moment=1000 reset_vel=1000
 454 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873            &
 455 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000        &
 456 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000    &
 457 WVDWPP=0.11371 WHPB=1.00000                                                    &
 458 CUTOFF=7.00000 WCORR4=0.00000
 459 12
 460 XAAAAAAAAAAX
 461  0
 462  0
 463    90.0000   90.0000   90.0000  90.000   90.000   90.000   90.000   90.000
 464    90.0000   90.0000
 465   180.0000  180.0000  180.0000 180.000  180.000  180.000  180.000  180.000
 466   180.0000
 467   110.0000  110.0000  110.0000 100.000  110.000  100.000  110.000  110.000
 468   110.0000  110.0000
 469  -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
 470  -120.0000 -120.0000
 471 ")
 472
 473 if(UNRES_CSA_FF STREQUAL "4P")
 474
 475 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
 476         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 477
 478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
 479         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 480
 481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
 482         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 483
 484
 485 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 486         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 487         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 488 )
 489
 490
 491 #=========================================
 492 #  test_csa_4P.sh
 493 #=========================================
 494
 495 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 496 "#!/bin/sh
 497 export POT=GB
 498 export FGPROCS=1
 499 export PREFIX=$1
 500 #-----------------------------------------------------------------------------
 501 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 502 #-----------------------------------------------------------------------------
 503 DD=${CMAKE_SOURCE_DIR}/PARAM
 504 export BONDPAR=$DD/bond.parm
 505 export THETPAR=$DD/thetaml.5parm
 506 export ROTPAR=$DD/scgauss.parm
 507 export TORPAR=$DD/torsion_631Gdp.parm
 508 export TORDPAR=$DD/torsion_double_631Gdp.parm
 509 export ELEPAR=$DD/electr_631Gdp.parm
 510 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
 511 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
 512 #export SCCORPAR=$DD/rotcorr_AM1.parm
 513 export SCCORPAR=$DD/sccor_am1_pawel.dat
 514 export SCPPAR=$DD/scp.parm
 515 export PATTERN=$DD/patterns.cart
 516 export PRINT_PARM=NO
 517 #-----------------------------------------------------------------------------
 518 echo CTEST_FULL_OUTPUT
 519 $UNRES_BIN
 520 ./csa_energy_check.sh $1
 521 ")
 522
 523 #
 524 # File permissions workaround
 525 #
 526 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
 527         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 528         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 529 )
 530 endif(UNRES_CSA_FF STREQUAL "4P")
 531
 532 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
 533
 534 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
 535         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 536
 537 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
 538         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 539
 540 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 541         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 542
 543
 544 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
 545         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 546         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 547 )
 548
 549
 550 #=========================================
 551 #  test_csa_E0LL2Y.sh
 552 #=========================================
 553
 554 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 555 "#!/bin/sh
 556 export POT=GB
 557 export FGPROCS=1
 558 export PREFIX=$1
 559 #-----------------------------------------------------------------------------
 560 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 561 #-----------------------------------------------------------------------------
 562 DD=${CMAKE_SOURCE_DIR}/PARAM
 563 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 564 export THETPAR=$DD/theta_abinitio_old_ext.parm
 565 export THETPARPDB=$DD/thetaml_ext.5parm
 566 export ROTPARPDB=$DD/scgauss_ext.parm
 567 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 568 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 569 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 570 export ELEPAR=$DD/electr_631Gdp_ext.parm
 571 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 572 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 573 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 574 export SCPPAR=$DD/scp_ext.parm
 575 export PATTERN=$DD/patterns.cart
 576 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 577 export PRINT_PARM=NO
 578 #-----------------------------------------------------------------------------
 579 echo CTEST_FULL_OUTPUT
 580 $UNRES_BIN |grep -v GenSide
 581 ./csa_energy_check.sh $1
 582 ")
 583
 584 #
 585 # File permissions workaround
 586 #
 587 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 588         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 589         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 590 )
 591 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
 592
 593
 594
 595 if(UNRES_MD_FF STREQUAL "E0LL2Y")
 596
 597 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 598         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 599
 600 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 601         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 602
 603 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
 604         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 605
 606 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
 607         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 608
 609 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
 610         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 611
 612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
 613         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 614
 615 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
 616         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 617
 618 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
 619         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 620
 621 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
 622         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 623
 624 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
 625         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 626
 627
 628 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 629         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 630
 631 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
 632         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 633
 634 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
 635         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 636
 637 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 638         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 639
 640 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 641         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 642
 643 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 644         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 645
 646 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
 647         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 648
 649 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
 650         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 651
 652 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
 653         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 654
 655 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
 656         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 657
 658 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
 659         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 660
 661 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 662         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 663         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 664 )
 665
 666 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 667         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 668         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 669 )
 670
 671 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 672         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 673         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 674 )
 675
 676 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 677         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 678         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 679 )
 680
 681 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 682         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 683
 684 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
 685         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 686
 687 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
 688         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 689
 690 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 691       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
 692
 693
 694 #=========================================
 695 #  test_prota_E0LL2Y.sh
 696 #=========================================
 697
 698 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 699 "#!/bin/sh
 700 export POT=GB
 701 export FGPROCS=$2
 702 export PREFIX=$1
 703 #-----------------------------------------------------------------------------
 704 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 705 #-----------------------------------------------------------------------------
 706 DD=${CMAKE_SOURCE_DIR}/PARAM
 707 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 708 export THETPAR=$DD/theta_abinitio_old_ext.parm
 709 export THETPARPDB=$DD/thetaml_ext.5parm
 710 export ROTPARPDB=$DD/scgauss_ext.parm
 711 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 712 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 713 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 714 export ELEPAR=$DD/electr_631Gdp_ext.parm
 715 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 716 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 717 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 718 export SCPPAR=$DD/scp_ext.parm
 719 export PATTERN=$DD/patterns.cart
 720 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 721 #-----------------------------------------------------------------------------
 722 echo CTEST_FULL_OUTPUT
 723 $UNRES_BIN
 724 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 725 ")
 726
 727 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
 728   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
 729      MESSAGE (STATUS "LAM MPI library detected")
 730      set (boot_lam "-boot")
 731   else()
 732      set (boot_lam "")
 733   endif()
 734
 735   if (UNRES_SRUN)
 736    set (np "-n")
 737    set (mpiexec "srun")
 738   elseif(UNRES_MPIRUN)
 739    set (np "-np")
 740    set (mpiexec "mpirun")
 741   else()
 742    set (np "-np")
 743    set (mpiexec "mpiexec")
 744   endif()
 745
 746
 747 #
 748 # File permissions workaround
 749 #
 750 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 751         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 752         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 753 )
 754
 755 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 756 "#!/bin/sh
 757 export POT=GB
 758 export FGPROCS=$2
 759 export PREFIX=$1
 760 #-----------------------------------------------------------------------------
 761 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 762 #-----------------------------------------------------------------------------
 763 DD=${CMAKE_SOURCE_DIR}/PARAM
 764 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 765 export THETPAR=$DD/theta_abinitio_old_ext.parm
 766 export THETPARPDB=$DD/thetaml_ext.5parm
 767 export ROTPARPDB=$DD/scgauss_ext.parm
 768 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 769 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
 770 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
 771 export ELEPAR=$DD/electr_631Gdp_ext.parm
 772 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
 773 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
 774 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 775 export SCPPAR=$DD/scp_ext.parm
 776 export PATTERN=$DD/patterns.cart
 777 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 778 #-----------------------------------------------------------------------------
 779 echo CTEST_FULL_OUTPUT
 780 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
 781 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
 782 ")
 783
 784 #
 785 # File permissions workaround
 786 #
 787 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
 788         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 789         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 790 )
 791
 792 if(UNRES_DFA)
 793 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
 794         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 795
 796 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 797         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 798
 799 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 800         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
 801
 802
 803 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
 804         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
 805         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 806 )
 807
 808 endif()
 809
 810
 811 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
 812
 813
 814 if(UNRES_CSA_FF STREQUAL "NEWCORR")
 815
 816 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
 817         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 818
 819 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
 820         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 821
 822 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
 823         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 824
 825
 826 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
 827         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 828         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 829 )
 830
 831
 832 #=========================================
 833 #  test_csa_E0LL2Y.sh
 834 #=========================================
 835
 836 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 837 "#!/bin/sh
 838 export POT=GB
 839 export FGPROCS=1
 840 export PREFIX=$1
 841 #-----------------------------------------------------------------------------
 842 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 843 #-----------------------------------------------------------------------------
 844 DD=${CMAKE_SOURCE_DIR}/PARAM
 845 export BONDPAR=$DD/bond_AM1_ext_dum.parm
 846 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 847 export THETPARPDB=$DD/thetaml_ext.5parm
 848 export ROTPARPDB=$DD/scgauss_ext.parm
 849 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
 850 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
 851 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
 852 export ELEPAR=$DD/electr_631Gdp_ext.parm
 853 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
 854 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
 855 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
 856 export SCPPAR=$DD/scp_ext.parm
 857 export PATTERN=$DD/patterns.cart
 858 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
 859 export PRINT_PARM=NO
 860 #-----------------------------------------------------------------------------
 861 echo CTEST_FULL_OUTPUT
 862 $UNRES_BIN |grep -v GenSide
 863 ./csa_energy_check.sh $1
 864 ")
 865
 866 #
 867 # File permissions workaround
 868 #
 869 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
 870         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 871         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 872 )
 873
 874
 875
 876
 877 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
 878
 879
 880
 881 if(UNRES_MD_FF STREQUAL "NEWCORR")
 882
 883 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
 884         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 885
 886 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
 887         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 888
 889 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
 890         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 891
 892 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
 893         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 894
 895 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
 896         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 897
 898 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
 899         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 900
 901 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
 902         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 903
 904 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
 905         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 906
 907 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
 908         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 909
 910 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
 911         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 912
 913
 914 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
 915         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 916
 917 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
 918         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 919
 920 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
 921         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 922
 923 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
 924         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 925
 926 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
 927         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 928
 929 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
 930         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 931
 932 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
 933         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 934
 935 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
 936         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 937
 938 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
 939         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 940
 941 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
 942         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 943
 944 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
 945         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 946
 947 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
 948         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 949         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 950 )
 951
 952 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
 953         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 954         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 955 )
 956
 957 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
 958         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 959         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 960 )
 961
 962 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
 963         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
 964         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
 965 )
 966
 967 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
 968         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 969
 970 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
 971         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 972
 973 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
 974         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 975
 976 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 977       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
 978
 979 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
 980       DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
 981
 982 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
 983         DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
 984
 985
 986
 987 #=========================================
 988 #  test_prota_E0LL2Y.sh
 989 #=========================================
 990
 991 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
 992 "#!/bin/sh
 993 export POT=GB
 994 export FGPROCS=$2
 995 export PREFIX=$1
 996 #-----------------------------------------------------------------------------
 997 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
 998 #-----------------------------------------------------------------------------
 999 DD=${CMAKE_SOURCE_DIR}/PARAM
1000 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1001 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1002 export THETPARPDB=$DD/thetaml_ext.5parm
1003 export ROTPARPDB=$DD/scgauss_ext.parm
1004 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1005 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1006 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1007 export ELEPAR=$DD/electr_631Gdp_ext.parm
1008 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1009 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1010 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1011 export SCPPAR=$DD/scp_ext.parm
1012 export PATTERN=$DD/patterns.cart
1013 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1014 #-----------------------------------------------------------------------------
1015 echo CTEST_FULL_OUTPUT
1016 $UNRES_BIN
1017 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1018 ")
1019
1020 #  MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1021   if ("${MPI_Fortran_LIBRARIES}"  MATCHES "lam")
1022      MESSAGE (STATUS "LAM MPI library detected")
1023      set (boot_lam "-boot")
1024   else()
1025      set (boot_lam "")
1026   endif()
1027
1028   if (UNRES_SRUN)
1029    set (np "-n")
1030    set (mpiexec "srun")
1031   elseif(UNRES_MPIRUN)
1032    set (np "-np")
1033    set (mpiexec "mpirun")
1034   else()
1035    set (np "-np")
1036    set (mpiexec "mpiexec")
1037   endif()
1038
1039
1040 #
1041 # File permissions workaround
1042 #
1043 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1044         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1045         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1046 )
1047
1048 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1049 "#!/bin/sh
1050 export POT=GB
1051 export FGPROCS=$2
1052 export PREFIX=$1
1053 #-----------------------------------------------------------------------------
1054 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1055 #-----------------------------------------------------------------------------
1056 DD=${CMAKE_SOURCE_DIR}/PARAM
1057 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1058 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1059 export THETPARPDB=$DD/thetaml_ext.5parm
1060 export ROTPARPDB=$DD/scgauss_ext.parm
1061 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1062 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1063 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1064 export ELEPAR=$DD/electr_631Gdp_ext.parm
1065 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1066 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1067 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1068 export SCPPAR=$DD/scp_ext.parm
1069 export PATTERN=$DD/patterns.cart
1070 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1071 #-----------------------------------------------------------------------------
1072 echo CTEST_FULL_OUTPUT
1073 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1074 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1075 ")
1076
1077 #
1078 # File permissions workaround
1079 #
1080 FILE(   COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1081         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1082         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1083 )
1084
1085 if(UNRES_DFA)
1086
1087 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1088         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1089
1090 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1091         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1092
1093 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1094         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1095
1096 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1097         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1098
1099 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1100         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1101
1102 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1103         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1104         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1105 )
1106
1107 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1108         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1109
1110 endif(UNRES_DFA)
1111 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1112
1113
1114
1115 # Add tests
1116
1117 if(NOT UNRES_WITH_MPI)
1118
1119   if(UNRES_MD_FF STREQUAL "GAB")
1120     add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1121   endif(UNRES_MD_FF STREQUAL "GAB")
1122
1123   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1124     add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1125     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1126     add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1127     add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1128     add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1129     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1130     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1131 #no NH in MD-M
1132 #    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1133     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1134     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1135     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1136     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1137     add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1138     add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1139     add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1140   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1141
1142 else(NOT UNRES_WITH_MPI)
1143
1144   if(UNRES_CSA_FF STREQUAL "4P")
1145     add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1146     add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1147   endif(UNRES_CSA_FF STREQUAL "4P")
1148
1149   if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1150 #    add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1151 #    add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1152   endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1153
1154   if(UNRES_MD_FF STREQUAL "GAB")
1155     add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1156   endif(UNRES_MD_FF STREQUAL "GAB")
1157
1158   if(UNRES_MD_FF STREQUAL "E0LL2Y")
1159 # no NH in src_MD-M code
1160     add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
1161     add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1162     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1163     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1164     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1165     add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
1166     add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
1167     add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1168     add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1169     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1170     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1171 # no NH in src_MD-M code
1172 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1173     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1174     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1175     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1176 #mutlichain
1177     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1178     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1179     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1180     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1181     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1182 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1183 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1184 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1185     if(UNRES_DFA)
1186         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1187         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1188         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1189      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1190      add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1191     endif()
1192   endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1193
1194   if(UNRES_MD_FF STREQUAL "NEWCORR")
1195 # no NH in src_MD-M code
1196     add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
1197     add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1198     add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1199     add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1200     add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1201     add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
1202     add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
1203     add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1204     add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1205     add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1206     add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1207 # no NH in src_MD-M code
1208 ##    add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1209     add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1210     add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1211     add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1212 #mutlichain
1213     add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1214     add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1215     add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1216     add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1217     add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1218 #    add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1219 #    add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1220 #    add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1221
1222     if(UNRES_DFA)
1223         FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1224         DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1225         FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1226      add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1227      add_test(NAME UNRES_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1228      add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1229     endif()
1230
1231   endif(UNRES_MD_FF STREQUAL "NEWCORR")
1232
1233 endif(NOT UNRES_WITH_MPI)
1234